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	hartrees
Energy at 0K	-438.498145
Energy at 298.15K	-438.501953
HF Energy	-438.498145
Nuclear repulsion energy	55.947967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3076	3055	6.46	62.92	0.75	0.86
2	A'	2988	2967	23.33	151.69	0.00	0.00
3	A'	2613	2595	4.39	127.81	0.28	0.43
4	A'	1435	1425	7.68	8.61	0.75	0.86
5	A'	1303	1294	4.85	1.65	0.43	0.61
6	A'	1057	1050	10.28	6.02	0.74	0.85
7	A'	775	770	0.44	7.78	0.32	0.48
8	A'	689	684	1.57	9.59	0.21	0.34
9	A"	3074	3053	7.82	68.08	0.75	0.86
10	A"	1423	1413	4.64	8.49	0.75	0.86
11	A"	939	932	5.33	2.60	0.75	0.86
12	A"	232	230	13.00	4.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.160	0.000
S2	-0.048	-0.669	0.000
H3	1.298	-0.829	0.000
H4	-1.102	1.461	0.000
H5	0.432	1.559	0.900
H6	0.432	1.559	-0.900

	C1	S2	H3	H4	H5	H6
C1		1.8292	2.4016	1.0963	1.0954	1.0954
S2	1.8292		1.3552	2.3767	2.4507	2.4507
H3	2.4016	1.3552		3.3172	2.6951	2.6951
H4	1.0963	2.3767	3.3172		1.7813	1.7813
H5	1.0954	2.4507	2.6951	1.7813		1.8002
H6	1.0954	2.4507	2.6951	1.7813	1.8002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.778	S2	C1	H4	105.933
S2	C1	H5	111.368	S2	C1	H6	111.368
H4	C1	H5	108.739	H4	C1	H6	108.739
H5	C1	H6	110.524

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.281
2	S	-0.156
3	H	0.089
4	H	0.115
5	H	0.117
6	H	0.117

	x	y	z	Total
	0.715	1.361	0.000	1.538
CHELPG
AIM
ESP

	x	y	z
x	4.597	-0.214	0.000
y	-0.214	5.883	0.000
z	0.000	0.000	3.826

<r²>	40.790
(<r²>)^1/2	6.387

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)